USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 THR OG1 : rot 4:sc= 1.18 USER MOD Set 1.2: A 32 THR OG1 : rot 74:sc= 1.27 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 1.17 K(o=1.2,f=-0.0067) USER MOD Single : A 7 SER OG : rot 180:sc= 0.115 USER MOD Single : A 15 MET CE :methyl -161:sc= 0 (180deg=-0.12) USER MOD Single : A 20 ASN : amide:sc= -0.103 K(o=-0.1,f=-4.1!) USER MOD Single : A 28 HIS : no HD1:sc= -0.876 K(o=-0.88,f=-5.6!) USER MOD Single : A 29 ASN : amide:sc= -0.586! C(o=-0.59!,f=-5.4!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -121:sc= 1.04 USER MOD Single : A 41 LYS NZ :NH3+ -174:sc= 1.31 (180deg=1.19) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.404 7.085 -9.859 1.00 0.00 N ATOM 2 CA GLY A 1 -26.765 7.081 -11.197 1.00 0.00 C ATOM 3 C GLY A 1 -25.293 7.424 -11.131 1.00 0.00 C ATOM 4 O GLY A 1 -24.814 8.287 -11.864 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.411 6.845 -9.955 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.937 6.384 -9.249 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.312 8.029 -9.433 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.887 6.098 -11.652 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.274 7.797 -11.843 1.00 0.00 H new ATOM 10 N SER A 2 -24.575 6.746 -10.253 1.00 0.00 N ATOM 11 CA SER A 2 -23.154 6.986 -10.080 1.00 0.00 C ATOM 12 C SER A 2 -22.361 5.764 -10.535 1.00 0.00 C ATOM 13 O SER A 2 -22.812 4.630 -10.349 1.00 0.00 O ATOM 14 CB SER A 2 -22.864 7.299 -8.613 1.00 0.00 C ATOM 15 OG SER A 2 -24.011 7.045 -7.811 1.00 0.00 O ATOM 0 H SER A 2 -24.956 6.021 -9.646 1.00 0.00 H new ATOM 0 HA SER A 2 -22.852 7.839 -10.688 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.028 6.692 -8.264 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.565 8.342 -8.510 1.00 0.00 H new ATOM 0 HG SER A 2 -23.807 7.249 -6.874 1.00 0.00 H new ATOM 21 N PRO A 3 -21.182 5.976 -11.146 1.00 0.00 N ATOM 22 CA PRO A 3 -20.330 4.893 -11.651 1.00 0.00 C ATOM 23 C PRO A 3 -20.025 3.844 -10.582 1.00 0.00 C ATOM 24 O PRO A 3 -19.276 4.099 -9.639 1.00 0.00 O ATOM 25 CB PRO A 3 -19.041 5.605 -12.093 1.00 0.00 C ATOM 26 CG PRO A 3 -19.123 6.976 -11.512 1.00 0.00 C ATOM 27 CD PRO A 3 -20.585 7.292 -11.400 1.00 0.00 C ATOM 0 HA PRO A 3 -20.818 4.344 -12.457 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -18.158 5.078 -11.732 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -18.967 5.643 -13.180 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -18.640 7.015 -10.536 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -18.615 7.700 -12.149 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -20.787 7.991 -10.589 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -20.973 7.743 -12.313 1.00 0.00 H new ATOM 35 N GLY A 4 -20.603 2.661 -10.746 1.00 0.00 N ATOM 36 CA GLY A 4 -20.461 1.617 -9.749 1.00 0.00 C ATOM 37 C GLY A 4 -19.240 0.753 -9.975 1.00 0.00 C ATOM 38 O GLY A 4 -19.005 -0.209 -9.240 1.00 0.00 O ATOM 0 H GLY A 4 -21.170 2.405 -11.555 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.401 2.071 -8.760 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.352 0.989 -9.758 1.00 0.00 H new ATOM 42 N ILE A 5 -18.459 1.091 -10.993 1.00 0.00 N ATOM 43 CA ILE A 5 -17.246 0.349 -11.308 1.00 0.00 C ATOM 44 C ILE A 5 -16.138 0.664 -10.306 1.00 0.00 C ATOM 45 O ILE A 5 -15.248 1.471 -10.573 1.00 0.00 O ATOM 46 CB ILE A 5 -16.735 0.644 -12.736 1.00 0.00 C ATOM 47 CG1 ILE A 5 -17.005 2.113 -13.121 1.00 0.00 C ATOM 48 CG2 ILE A 5 -17.361 -0.328 -13.730 1.00 0.00 C ATOM 49 CD1 ILE A 5 -18.134 2.316 -14.111 1.00 0.00 C ATOM 0 H ILE A 5 -18.645 1.877 -11.616 1.00 0.00 H new ATOM 0 HA ILE A 5 -17.507 -0.708 -11.248 1.00 0.00 H new ATOM 0 HB ILE A 5 -15.655 0.498 -12.763 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -17.230 2.675 -12.215 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -16.093 2.537 -13.541 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -16.993 -0.110 -14.733 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -17.092 -1.349 -13.459 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -18.446 -0.221 -13.710 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -18.248 3.380 -14.320 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -17.906 1.787 -15.036 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -19.061 1.928 -13.690 1.00 0.00 H new ATOM 61 N GLN A 6 -16.214 0.039 -9.145 1.00 0.00 N ATOM 62 CA GLN A 6 -15.204 0.220 -8.117 1.00 0.00 C ATOM 63 C GLN A 6 -14.395 -1.057 -7.948 1.00 0.00 C ATOM 64 O GLN A 6 -13.429 -1.098 -7.191 1.00 0.00 O ATOM 65 CB GLN A 6 -15.853 0.614 -6.789 1.00 0.00 C ATOM 66 CG GLN A 6 -15.869 2.114 -6.541 1.00 0.00 C ATOM 67 CD GLN A 6 -17.082 2.789 -7.151 1.00 0.00 C ATOM 68 OE1 GLN A 6 -18.131 2.893 -6.520 1.00 0.00 O ATOM 69 NE2 GLN A 6 -16.947 3.255 -8.383 1.00 0.00 N ATOM 0 H GLN A 6 -16.967 -0.600 -8.890 1.00 0.00 H new ATOM 0 HA GLN A 6 -14.535 1.024 -8.426 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -16.877 0.240 -6.769 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.319 0.125 -5.974 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -15.854 2.302 -5.467 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -14.963 2.557 -6.955 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -16.059 3.149 -8.874 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -17.731 3.720 -8.841 1.00 0.00 H new ATOM 78 N SER A 7 -14.805 -2.098 -8.656 1.00 0.00 N ATOM 79 CA SER A 7 -14.120 -3.379 -8.613 1.00 0.00 C ATOM 80 C SER A 7 -12.908 -3.378 -9.540 1.00 0.00 C ATOM 81 O SER A 7 -13.015 -3.667 -10.733 1.00 0.00 O ATOM 82 CB SER A 7 -15.099 -4.475 -9.014 1.00 0.00 C ATOM 83 OG SER A 7 -16.391 -3.922 -9.229 1.00 0.00 O ATOM 0 H SER A 7 -15.617 -2.079 -9.273 1.00 0.00 H new ATOM 0 HA SER A 7 -13.760 -3.562 -7.600 1.00 0.00 H new ATOM 0 HB2 SER A 7 -14.751 -4.970 -9.921 1.00 0.00 H new ATOM 0 HB3 SER A 7 -15.145 -5.235 -8.234 1.00 0.00 H new ATOM 0 HG SER A 7 -17.013 -4.634 -9.488 1.00 0.00 H new ATOM 89 N PHE A 8 -11.760 -3.041 -8.982 1.00 0.00 N ATOM 90 CA PHE A 8 -10.526 -2.962 -9.751 1.00 0.00 C ATOM 91 C PHE A 8 -9.576 -4.076 -9.344 1.00 0.00 C ATOM 92 O PHE A 8 -8.851 -4.624 -10.175 1.00 0.00 O ATOM 93 CB PHE A 8 -9.853 -1.605 -9.542 1.00 0.00 C ATOM 94 CG PHE A 8 -10.596 -0.458 -10.165 1.00 0.00 C ATOM 95 CD1 PHE A 8 -10.637 -0.307 -11.541 1.00 0.00 C ATOM 96 CD2 PHE A 8 -11.250 0.468 -9.371 1.00 0.00 C ATOM 97 CE1 PHE A 8 -11.317 0.752 -12.115 1.00 0.00 C ATOM 98 CE2 PHE A 8 -11.932 1.527 -9.938 1.00 0.00 C ATOM 99 CZ PHE A 8 -11.966 1.669 -11.311 1.00 0.00 C ATOM 0 H PHE A 8 -11.654 -2.816 -7.993 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.773 -3.075 -10.807 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -9.751 -1.421 -8.472 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.846 -1.642 -9.957 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.133 -1.024 -12.172 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.227 0.361 -8.297 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.341 0.862 -13.189 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.438 2.243 -9.308 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.499 2.496 -11.756 1.00 0.00 H new ATOM 109 N LEU A 9 -9.582 -4.402 -8.060 1.00 0.00 N ATOM 110 CA LEU A 9 -8.720 -5.450 -7.531 1.00 0.00 C ATOM 111 C LEU A 9 -9.559 -6.639 -7.063 1.00 0.00 C ATOM 112 O LEU A 9 -10.783 -6.532 -6.954 1.00 0.00 O ATOM 113 CB LEU A 9 -7.866 -4.912 -6.372 1.00 0.00 C ATOM 114 CG LEU A 9 -7.543 -3.418 -6.429 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.288 -2.673 -5.339 1.00 0.00 C ATOM 116 CD2 LEU A 9 -6.046 -3.198 -6.294 1.00 0.00 C ATOM 0 H LEU A 9 -10.176 -3.954 -7.362 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.053 -5.783 -8.326 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.385 -5.118 -5.436 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.929 -5.468 -6.346 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.866 -3.029 -7.395 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.047 -1.611 -5.394 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.361 -2.809 -5.474 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.992 -3.062 -4.365 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.830 -2.130 -6.336 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.704 -3.600 -5.340 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.529 -3.705 -7.108 1.00 0.00 H new ATOM 128 N PRO A 10 -8.915 -7.789 -6.792 1.00 0.00 N ATOM 129 CA PRO A 10 -9.603 -8.985 -6.290 1.00 0.00 C ATOM 130 C PRO A 10 -10.295 -8.725 -4.951 1.00 0.00 C ATOM 131 O PRO A 10 -9.948 -7.780 -4.241 1.00 0.00 O ATOM 132 CB PRO A 10 -8.472 -10.009 -6.121 1.00 0.00 C ATOM 133 CG PRO A 10 -7.376 -9.517 -7.001 1.00 0.00 C ATOM 134 CD PRO A 10 -7.472 -8.023 -6.963 1.00 0.00 C ATOM 0 HA PRO A 10 -10.392 -9.318 -6.964 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.147 -10.071 -5.082 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.796 -11.008 -6.414 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.404 -9.857 -6.644 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.491 -9.892 -8.018 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.894 -7.602 -6.140 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.096 -7.571 -7.881 1.00 0.00 H new ATOM 142 N PRO A 11 -11.277 -9.566 -4.580 1.00 0.00 N ATOM 143 CA PRO A 11 -12.032 -9.405 -3.327 1.00 0.00 C ATOM 144 C PRO A 11 -11.127 -9.397 -2.095 1.00 0.00 C ATOM 145 O PRO A 11 -11.461 -8.809 -1.065 1.00 0.00 O ATOM 146 CB PRO A 11 -12.965 -10.624 -3.300 1.00 0.00 C ATOM 147 CG PRO A 11 -12.394 -11.580 -4.294 1.00 0.00 C ATOM 148 CD PRO A 11 -11.735 -10.737 -5.344 1.00 0.00 C ATOM 0 HA PRO A 11 -12.560 -8.452 -3.297 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.004 -11.068 -2.305 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.985 -10.344 -3.564 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.675 -12.250 -3.823 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.175 -12.205 -4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.905 -11.259 -5.820 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.431 -10.457 -6.134 1.00 0.00 H new ATOM 156 N GLY A 12 -9.971 -10.032 -2.217 1.00 0.00 N ATOM 157 CA GLY A 12 -9.039 -10.096 -1.111 1.00 0.00 C ATOM 158 C GLY A 12 -8.257 -8.808 -0.929 1.00 0.00 C ATOM 159 O GLY A 12 -7.473 -8.682 0.007 1.00 0.00 O ATOM 0 H GLY A 12 -9.661 -10.506 -3.066 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.585 -10.318 -0.194 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.343 -10.919 -1.275 1.00 0.00 H new ATOM 163 N TRP A 13 -8.449 -7.856 -1.832 1.00 0.00 N ATOM 164 CA TRP A 13 -7.766 -6.578 -1.743 1.00 0.00 C ATOM 165 C TRP A 13 -8.725 -5.501 -1.269 1.00 0.00 C ATOM 166 O TRP A 13 -9.839 -5.379 -1.780 1.00 0.00 O ATOM 167 CB TRP A 13 -7.176 -6.192 -3.097 1.00 0.00 C ATOM 168 CG TRP A 13 -5.901 -6.906 -3.404 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.771 -8.165 -3.913 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.572 -6.409 -3.215 1.00 0.00 C ATOM 171 NE1 TRP A 13 -4.444 -8.477 -4.059 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.688 -7.418 -3.636 1.00 0.00 C ATOM 173 CE3 TRP A 13 -4.043 -5.208 -2.731 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -2.308 -7.267 -3.587 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.670 -5.057 -2.684 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.815 -6.081 -3.111 1.00 0.00 C ATOM 0 H TRP A 13 -9.073 -7.947 -2.634 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.954 -6.671 -1.022 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.904 -6.408 -3.879 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.997 -5.117 -3.116 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.593 -8.820 -4.164 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.079 -9.357 -4.424 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.695 -4.413 -2.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.647 -8.057 -3.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.249 -4.134 -2.312 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.746 -5.933 -3.064 1.00 0.00 H new ATOM 187 N GLU A 14 -8.297 -4.737 -0.282 1.00 0.00 N ATOM 188 CA GLU A 14 -9.118 -3.674 0.266 1.00 0.00 C ATOM 189 C GLU A 14 -8.487 -2.316 -0.007 1.00 0.00 C ATOM 190 O GLU A 14 -7.514 -1.929 0.644 1.00 0.00 O ATOM 191 CB GLU A 14 -9.294 -3.878 1.766 1.00 0.00 C ATOM 192 CG GLU A 14 -10.500 -3.175 2.354 1.00 0.00 C ATOM 193 CD GLU A 14 -10.679 -3.495 3.822 1.00 0.00 C ATOM 194 OE1 GLU A 14 -9.693 -3.377 4.581 1.00 0.00 O ATOM 195 OE2 GLU A 14 -11.796 -3.883 4.223 1.00 0.00 O ATOM 0 H GLU A 14 -7.382 -4.833 0.158 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.095 -3.703 -0.216 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.376 -4.946 1.968 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.398 -3.525 2.276 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.390 -2.098 2.228 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.395 -3.470 1.806 1.00 0.00 H new ATOM 202 N MET A 15 -9.024 -1.606 -0.983 1.00 0.00 N ATOM 203 CA MET A 15 -8.549 -0.272 -1.286 1.00 0.00 C ATOM 204 C MET A 15 -9.183 0.737 -0.338 1.00 0.00 C ATOM 205 O MET A 15 -10.398 0.754 -0.143 1.00 0.00 O ATOM 206 CB MET A 15 -8.820 0.098 -2.753 1.00 0.00 C ATOM 207 CG MET A 15 -10.208 0.650 -3.035 1.00 0.00 C ATOM 208 SD MET A 15 -11.113 -0.333 -4.246 1.00 0.00 S ATOM 209 CE MET A 15 -12.724 0.447 -4.172 1.00 0.00 C ATOM 0 H MET A 15 -9.787 -1.931 -1.577 1.00 0.00 H new ATOM 0 HA MET A 15 -7.469 -0.251 -1.142 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.082 0.836 -3.067 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.667 -0.788 -3.369 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.776 0.687 -2.105 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.121 1.675 -3.396 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.474 -0.226 -4.587 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.972 0.671 -3.135 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.707 1.372 -4.749 1.00 0.00 H new ATOM 219 N ARG A 16 -8.349 1.542 0.287 1.00 0.00 N ATOM 220 CA ARG A 16 -8.817 2.581 1.187 1.00 0.00 C ATOM 221 C ARG A 16 -8.071 3.872 0.898 1.00 0.00 C ATOM 222 O ARG A 16 -6.852 3.875 0.775 1.00 0.00 O ATOM 223 CB ARG A 16 -8.613 2.163 2.646 1.00 0.00 C ATOM 224 CG ARG A 16 -9.495 1.000 3.078 1.00 0.00 C ATOM 225 CD ARG A 16 -8.773 0.082 4.050 1.00 0.00 C ATOM 226 NE ARG A 16 -8.773 0.624 5.406 1.00 0.00 N ATOM 227 CZ ARG A 16 -9.114 -0.066 6.494 1.00 0.00 C ATOM 228 NH1 ARG A 16 -9.454 -1.351 6.410 1.00 0.00 N ATOM 229 NH2 ARG A 16 -9.114 0.540 7.674 1.00 0.00 N ATOM 0 H ARG A 16 -7.335 1.497 0.188 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.884 2.737 1.026 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.568 1.890 2.794 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.813 3.018 3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.402 1.384 3.545 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.804 0.432 2.201 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.252 -0.897 4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.746 -0.065 3.717 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.493 1.597 5.529 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.456 -1.820 5.504 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.713 -1.866 7.251 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.855 1.524 7.742 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.373 0.022 8.513 1.00 0.00 H new ATOM 243 N ILE A 17 -8.799 4.964 0.775 1.00 0.00 N ATOM 244 CA ILE A 17 -8.184 6.235 0.436 1.00 0.00 C ATOM 245 C ILE A 17 -7.793 6.979 1.701 1.00 0.00 C ATOM 246 O ILE A 17 -8.654 7.439 2.454 1.00 0.00 O ATOM 247 CB ILE A 17 -9.107 7.132 -0.422 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.166 6.302 -1.168 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.275 7.951 -1.398 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.626 5.520 -2.347 1.00 0.00 C ATOM 0 H ILE A 17 -9.810 4.999 0.903 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.298 6.009 -0.158 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.638 7.811 0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.627 5.607 -0.466 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.953 6.969 -1.519 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.933 8.580 -1.998 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.578 8.580 -0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.717 7.281 -2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.437 4.963 -2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.191 6.208 -3.072 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.860 4.825 -2.003 1.00 0.00 H new ATOM 262 N ALA A 18 -6.496 7.070 1.945 1.00 0.00 N ATOM 263 CA ALA A 18 -5.989 7.739 3.130 1.00 0.00 C ATOM 264 C ALA A 18 -5.996 9.257 2.932 1.00 0.00 C ATOM 265 O ALA A 18 -5.872 9.742 1.804 1.00 0.00 O ATOM 266 CB ALA A 18 -4.594 7.229 3.453 1.00 0.00 C ATOM 0 H ALA A 18 -5.773 6.687 1.335 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.639 7.514 3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.219 7.734 4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.632 6.155 3.635 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.929 7.431 2.613 1.00 0.00 H new ATOM 272 N PRO A 19 -6.135 10.024 4.032 1.00 0.00 N ATOM 273 CA PRO A 19 -6.299 11.489 3.989 1.00 0.00 C ATOM 274 C PRO A 19 -5.059 12.253 3.504 1.00 0.00 C ATOM 275 O PRO A 19 -4.978 13.472 3.660 1.00 0.00 O ATOM 276 CB PRO A 19 -6.612 11.867 5.444 1.00 0.00 C ATOM 277 CG PRO A 19 -6.957 10.585 6.121 1.00 0.00 C ATOM 278 CD PRO A 19 -6.172 9.525 5.413 1.00 0.00 C ATOM 0 HA PRO A 19 -7.075 11.760 3.272 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.755 12.344 5.919 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.440 12.574 5.497 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -6.700 10.620 7.180 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.027 10.386 6.059 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.171 9.414 5.831 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.655 8.550 5.479 1.00 0.00 H new ATOM 286 N ASN A 20 -4.088 11.550 2.932 1.00 0.00 N ATOM 287 CA ASN A 20 -2.951 12.214 2.298 1.00 0.00 C ATOM 288 C ASN A 20 -3.208 12.324 0.800 1.00 0.00 C ATOM 289 O ASN A 20 -2.472 12.992 0.071 1.00 0.00 O ATOM 290 CB ASN A 20 -1.625 11.470 2.538 1.00 0.00 C ATOM 291 CG ASN A 20 -1.775 10.190 3.334 1.00 0.00 C ATOM 292 OD1 ASN A 20 -2.474 9.273 2.917 1.00 0.00 O ATOM 293 ND2 ASN A 20 -1.109 10.113 4.477 1.00 0.00 N ATOM 0 H ASN A 20 -4.063 10.531 2.893 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.854 13.202 2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.171 11.236 1.575 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.937 12.134 3.062 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.167 9.268 5.045 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.538 10.899 4.789 1.00 0.00 H new ATOM 300 N GLY A 21 -4.264 11.656 0.349 1.00 0.00 N ATOM 301 CA GLY A 21 -4.619 11.679 -1.054 1.00 0.00 C ATOM 302 C GLY A 21 -4.152 10.429 -1.761 1.00 0.00 C ATOM 303 O GLY A 21 -4.249 10.315 -2.979 1.00 0.00 O ATOM 0 H GLY A 21 -4.883 11.096 0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.700 11.774 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.176 12.554 -1.529 1.00 0.00 H new ATOM 307 N ARG A 22 -3.638 9.485 -0.985 1.00 0.00 N ATOM 308 CA ARG A 22 -3.109 8.250 -1.539 1.00 0.00 C ATOM 309 C ARG A 22 -4.028 7.078 -1.223 1.00 0.00 C ATOM 310 O ARG A 22 -4.197 6.709 -0.059 1.00 0.00 O ATOM 311 CB ARG A 22 -1.703 7.950 -0.999 1.00 0.00 C ATOM 312 CG ARG A 22 -1.032 9.112 -0.283 1.00 0.00 C ATOM 313 CD ARG A 22 -0.285 10.023 -1.249 1.00 0.00 C ATOM 314 NE ARG A 22 0.647 9.288 -2.108 1.00 0.00 N ATOM 315 CZ ARG A 22 1.081 9.737 -3.288 1.00 0.00 C ATOM 316 NH1 ARG A 22 0.652 10.904 -3.761 1.00 0.00 N ATOM 317 NH2 ARG A 22 1.934 9.013 -4.010 1.00 0.00 N ATOM 0 H ARG A 22 -3.577 9.552 0.031 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.049 8.382 -2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.766 7.106 -0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.069 7.639 -1.829 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.784 9.691 0.253 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.337 8.726 0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.005 10.555 -1.871 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.264 10.775 -0.683 1.00 0.00 H new ATOM 0 HE ARG A 22 0.984 8.381 -1.786 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.011 11.460 -3.222 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.987 11.243 -4.663 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.259 8.111 -3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.263 9.361 -4.911 1.00 0.00 H new ATOM 331 N PRO A 23 -4.675 6.509 -2.246 1.00 0.00 N ATOM 332 CA PRO A 23 -5.392 5.246 -2.105 1.00 0.00 C ATOM 333 C PRO A 23 -4.441 4.105 -1.803 1.00 0.00 C ATOM 334 O PRO A 23 -3.604 3.743 -2.632 1.00 0.00 O ATOM 335 CB PRO A 23 -6.047 5.029 -3.467 1.00 0.00 C ATOM 336 CG PRO A 23 -6.028 6.366 -4.125 1.00 0.00 C ATOM 337 CD PRO A 23 -4.800 7.061 -3.601 1.00 0.00 C ATOM 0 HA PRO A 23 -6.109 5.276 -1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.499 4.293 -4.055 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.066 4.657 -3.360 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.989 6.268 -5.210 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.929 6.932 -3.888 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.921 6.846 -4.209 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.921 8.144 -3.588 1.00 0.00 H new ATOM 345 N PHE A 24 -4.565 3.544 -0.625 1.00 0.00 N ATOM 346 CA PHE A 24 -3.699 2.461 -0.226 1.00 0.00 C ATOM 347 C PHE A 24 -4.475 1.159 -0.218 1.00 0.00 C ATOM 348 O PHE A 24 -5.604 1.087 0.268 1.00 0.00 O ATOM 349 CB PHE A 24 -3.031 2.752 1.130 1.00 0.00 C ATOM 350 CG PHE A 24 -3.849 2.434 2.354 1.00 0.00 C ATOM 351 CD1 PHE A 24 -3.793 1.179 2.948 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.652 3.404 2.929 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.524 0.901 4.083 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.383 3.133 4.068 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.320 1.879 4.648 1.00 0.00 C ATOM 0 H PHE A 24 -5.256 3.819 0.073 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.892 2.365 -0.952 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.101 2.186 1.183 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.764 3.808 1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.169 0.412 2.515 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.707 4.385 2.481 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.475 -0.081 4.530 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -6.004 3.900 4.506 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.891 1.665 5.539 1.00 0.00 H new ATOM 365 N PHE A 25 -3.877 0.145 -0.797 1.00 0.00 N ATOM 366 CA PHE A 25 -4.517 -1.139 -0.935 1.00 0.00 C ATOM 367 C PHE A 25 -3.959 -2.102 0.077 1.00 0.00 C ATOM 368 O PHE A 25 -2.770 -2.428 0.065 1.00 0.00 O ATOM 369 CB PHE A 25 -4.325 -1.682 -2.350 1.00 0.00 C ATOM 370 CG PHE A 25 -4.530 -0.643 -3.414 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.802 -0.342 -3.862 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.452 0.041 -3.953 1.00 0.00 C ATOM 373 CE1 PHE A 25 -6.002 0.621 -4.832 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.646 1.004 -4.923 1.00 0.00 C ATOM 375 CZ PHE A 25 -4.923 1.295 -5.362 1.00 0.00 C ATOM 0 H PHE A 25 -2.935 0.188 -1.185 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.586 -1.020 -0.756 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.320 -2.093 -2.441 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.022 -2.504 -2.515 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.651 -0.866 -3.448 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.452 -0.181 -3.611 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.002 0.845 -5.174 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.799 1.530 -5.339 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.076 2.050 -6.119 1.00 0.00 H new ATOM 385 N ILE A 26 -4.816 -2.533 0.971 1.00 0.00 N ATOM 386 CA ILE A 26 -4.425 -3.483 1.970 1.00 0.00 C ATOM 387 C ILE A 26 -4.926 -4.873 1.586 1.00 0.00 C ATOM 388 O ILE A 26 -6.128 -5.148 1.538 1.00 0.00 O ATOM 389 CB ILE A 26 -4.881 -3.035 3.384 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.103 -3.806 4.449 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.384 -3.148 3.580 1.00 0.00 C ATOM 392 CD1 ILE A 26 -4.767 -5.081 4.924 1.00 0.00 C ATOM 0 H ILE A 26 -5.791 -2.236 1.022 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.337 -3.533 2.016 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.654 -1.974 3.488 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.118 -4.052 4.052 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.946 -3.153 5.308 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.645 -2.821 4.587 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.894 -2.519 2.851 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.692 -4.185 3.444 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.141 -5.558 5.678 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.740 -4.846 5.356 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.899 -5.759 4.080 1.00 0.00 H new ATOM 404 N ASP A 27 -3.980 -5.721 1.241 1.00 0.00 N ATOM 405 CA ASP A 27 -4.271 -7.077 0.817 1.00 0.00 C ATOM 406 C ASP A 27 -4.578 -7.940 2.035 1.00 0.00 C ATOM 407 O ASP A 27 -3.810 -7.977 2.993 1.00 0.00 O ATOM 408 CB ASP A 27 -3.084 -7.632 0.014 1.00 0.00 C ATOM 409 CG ASP A 27 -2.593 -8.976 0.506 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.224 -9.996 0.185 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.569 -9.020 1.209 1.00 0.00 O ATOM 0 H ASP A 27 -2.986 -5.491 1.246 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.148 -7.086 0.170 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.375 -7.722 -1.033 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.262 -6.917 0.056 1.00 0.00 H new ATOM 416 N HIS A 28 -5.719 -8.604 2.007 1.00 0.00 N ATOM 417 CA HIS A 28 -6.149 -9.420 3.129 1.00 0.00 C ATOM 418 C HIS A 28 -5.872 -10.897 2.861 1.00 0.00 C ATOM 419 O HIS A 28 -6.289 -11.766 3.630 1.00 0.00 O ATOM 420 CB HIS A 28 -7.638 -9.199 3.418 1.00 0.00 C ATOM 421 CG HIS A 28 -7.942 -7.874 4.055 1.00 0.00 C ATOM 422 ND1 HIS A 28 -7.695 -7.595 5.385 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.479 -6.745 3.535 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.064 -6.356 5.648 1.00 0.00 C ATOM 425 NE2 HIS A 28 -8.543 -5.820 4.546 1.00 0.00 N ATOM 0 H HIS A 28 -6.366 -8.595 1.218 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.578 -9.118 4.007 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.195 -9.279 2.485 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.994 -9.996 4.071 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.798 -6.600 2.513 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.986 -5.864 6.606 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -8.904 -4.870 4.458 1.00 0.00 H new ATOM 434 N ASN A 29 -5.163 -11.177 1.774 1.00 0.00 N ATOM 435 CA ASN A 29 -4.805 -12.537 1.429 1.00 0.00 C ATOM 436 C ASN A 29 -3.489 -12.895 2.101 1.00 0.00 C ATOM 437 O ASN A 29 -3.377 -13.925 2.766 1.00 0.00 O ATOM 438 CB ASN A 29 -4.674 -12.704 -0.093 1.00 0.00 C ATOM 439 CG ASN A 29 -5.697 -11.904 -0.884 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.807 -12.368 -1.136 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.326 -10.697 -1.286 1.00 0.00 N ATOM 0 H ASN A 29 -4.826 -10.473 1.117 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.594 -13.204 1.777 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.673 -12.400 -0.398 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.777 -13.760 -0.344 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.971 -10.118 -1.824 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.396 -10.347 -1.057 1.00 0.00 H new ATOM 448 N THR A 30 -2.500 -12.022 1.933 1.00 0.00 N ATOM 449 CA THR A 30 -1.188 -12.228 2.529 1.00 0.00 C ATOM 450 C THR A 30 -0.872 -11.145 3.564 1.00 0.00 C ATOM 451 O THR A 30 0.214 -11.123 4.141 1.00 0.00 O ATOM 452 CB THR A 30 -0.087 -12.273 1.446 1.00 0.00 C ATOM 453 OG1 THR A 30 -0.042 -11.041 0.709 1.00 0.00 O ATOM 454 CG2 THR A 30 -0.349 -13.418 0.483 1.00 0.00 C ATOM 0 H THR A 30 -2.585 -11.164 1.388 1.00 0.00 H new ATOM 0 HA THR A 30 -1.209 -13.191 3.039 1.00 0.00 H new ATOM 0 HB THR A 30 0.870 -12.422 1.946 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.685 -10.408 1.090 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.433 -13.441 -0.276 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.351 -14.361 1.030 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.317 -13.275 0.003 1.00 0.00 H new ATOM 462 N LYS A 31 -1.839 -10.250 3.783 1.00 0.00 N ATOM 463 CA LYS A 31 -1.743 -9.200 4.802 1.00 0.00 C ATOM 464 C LYS A 31 -0.606 -8.218 4.510 1.00 0.00 C ATOM 465 O LYS A 31 0.348 -8.100 5.282 1.00 0.00 O ATOM 466 CB LYS A 31 -1.580 -9.811 6.196 1.00 0.00 C ATOM 467 CG LYS A 31 -2.827 -9.697 7.056 1.00 0.00 C ATOM 468 CD LYS A 31 -3.054 -10.949 7.887 1.00 0.00 C ATOM 469 CE LYS A 31 -3.046 -10.639 9.374 1.00 0.00 C ATOM 470 NZ LYS A 31 -2.055 -11.467 10.107 1.00 0.00 N ATOM 0 H LYS A 31 -2.713 -10.233 3.258 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.676 -8.637 4.772 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.313 -10.863 6.094 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.751 -9.320 6.705 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.736 -8.834 7.716 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.694 -9.521 6.419 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.008 -11.401 7.614 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.279 -11.681 7.663 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.819 -9.584 9.524 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.040 -10.813 9.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.081 -11.225 11.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.286 -12.474 9.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.103 -11.283 9.731 1.00 0.00 H new ATOM 484 N THR A 32 -0.717 -7.514 3.395 1.00 0.00 N ATOM 485 CA THR A 32 0.247 -6.485 3.034 1.00 0.00 C ATOM 486 C THR A 32 -0.465 -5.166 2.745 1.00 0.00 C ATOM 487 O THR A 32 -1.612 -5.156 2.308 1.00 0.00 O ATOM 488 CB THR A 32 1.078 -6.898 1.805 1.00 0.00 C ATOM 489 OG1 THR A 32 0.971 -8.314 1.598 1.00 0.00 O ATOM 490 CG2 THR A 32 2.539 -6.510 1.983 1.00 0.00 C ATOM 0 H THR A 32 -1.471 -7.637 2.719 1.00 0.00 H new ATOM 0 HA THR A 32 0.922 -6.358 3.881 1.00 0.00 H new ATOM 0 HB THR A 32 0.687 -6.374 0.933 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.089 -8.525 1.226 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.106 -6.812 1.102 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.616 -5.430 2.111 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.943 -7.009 2.863 1.00 0.00 H new ATOM 498 N THR A 33 0.209 -4.053 2.999 1.00 0.00 N ATOM 499 CA THR A 33 -0.380 -2.739 2.779 1.00 0.00 C ATOM 500 C THR A 33 0.482 -1.913 1.828 1.00 0.00 C ATOM 501 O THR A 33 1.612 -1.558 2.156 1.00 0.00 O ATOM 502 CB THR A 33 -0.547 -1.986 4.114 1.00 0.00 C ATOM 503 OG1 THR A 33 -0.415 -2.905 5.207 1.00 0.00 O ATOM 504 CG2 THR A 33 -1.898 -1.304 4.186 1.00 0.00 C ATOM 0 H THR A 33 1.164 -4.033 3.357 1.00 0.00 H new ATOM 0 HA THR A 33 -1.362 -2.885 2.330 1.00 0.00 H new ATOM 0 HB THR A 33 0.229 -1.223 4.177 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.520 -2.423 6.054 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.991 -0.780 5.137 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.989 -0.590 3.368 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.688 -2.051 4.105 1.00 0.00 H new ATOM 512 N THR A 34 -0.042 -1.618 0.647 1.00 0.00 N ATOM 513 CA THR A 34 0.717 -0.885 -0.349 1.00 0.00 C ATOM 514 C THR A 34 -0.019 0.383 -0.782 1.00 0.00 C ATOM 515 O THR A 34 -1.240 0.385 -0.911 1.00 0.00 O ATOM 516 CB THR A 34 1.013 -1.769 -1.587 1.00 0.00 C ATOM 517 OG1 THR A 34 1.782 -1.041 -2.555 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.278 -2.269 -2.231 1.00 0.00 C ATOM 0 H THR A 34 -0.986 -1.875 0.358 1.00 0.00 H new ATOM 0 HA THR A 34 1.663 -0.599 0.111 1.00 0.00 H new ATOM 0 HB THR A 34 1.587 -2.630 -1.245 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.292 -1.006 -3.403 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.037 -2.886 -3.097 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.840 -2.861 -1.508 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.880 -1.417 -2.549 1.00 0.00 H new ATOM 526 N TRP A 35 0.725 1.461 -0.984 1.00 0.00 N ATOM 527 CA TRP A 35 0.166 2.683 -1.552 1.00 0.00 C ATOM 528 C TRP A 35 0.277 2.616 -3.061 1.00 0.00 C ATOM 529 O TRP A 35 -0.383 3.351 -3.795 1.00 0.00 O ATOM 530 CB TRP A 35 0.925 3.914 -1.070 1.00 0.00 C ATOM 531 CG TRP A 35 1.153 3.980 0.405 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.208 3.459 1.092 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.321 4.629 1.374 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.090 3.745 2.427 1.00 0.00 N ATOM 535 CE2 TRP A 35 0.936 4.464 2.629 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.880 5.333 1.298 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.383 4.986 3.798 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.425 5.843 2.452 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.796 5.670 3.687 1.00 0.00 C ATOM 0 H TRP A 35 1.719 1.516 -0.763 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.874 2.764 -1.235 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.891 3.946 -1.573 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.376 4.804 -1.377 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.020 2.901 0.649 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.751 3.469 3.153 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.374 5.475 0.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 0.867 4.855 4.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.356 6.387 2.403 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.251 6.086 4.574 1.00 0.00 H new ATOM 550 N GLU A 36 1.139 1.725 -3.504 1.00 0.00 N ATOM 551 CA GLU A 36 1.433 1.568 -4.909 1.00 0.00 C ATOM 552 C GLU A 36 0.542 0.493 -5.507 1.00 0.00 C ATOM 553 O GLU A 36 0.653 -0.683 -5.153 1.00 0.00 O ATOM 554 CB GLU A 36 2.910 1.217 -5.086 1.00 0.00 C ATOM 555 CG GLU A 36 3.809 1.863 -4.037 1.00 0.00 C ATOM 556 CD GLU A 36 4.183 3.291 -4.382 1.00 0.00 C ATOM 557 OE1 GLU A 36 3.430 3.953 -5.125 1.00 0.00 O ATOM 558 OE2 GLU A 36 5.237 3.764 -3.913 1.00 0.00 O ATOM 0 H GLU A 36 1.656 1.089 -2.897 1.00 0.00 H new ATOM 0 HA GLU A 36 1.234 2.503 -5.432 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.028 0.134 -5.040 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.235 1.531 -6.078 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.302 1.848 -3.072 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.717 1.270 -3.929 1.00 0.00 H new ATOM 565 N ASP A 37 -0.357 0.915 -6.387 1.00 0.00 N ATOM 566 CA ASP A 37 -1.316 0.011 -7.010 1.00 0.00 C ATOM 567 C ASP A 37 -0.612 -1.133 -7.735 1.00 0.00 C ATOM 568 O ASP A 37 0.302 -0.913 -8.530 1.00 0.00 O ATOM 569 CB ASP A 37 -2.214 0.768 -7.986 1.00 0.00 C ATOM 570 CG ASP A 37 -2.998 -0.174 -8.869 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.980 -0.767 -8.389 1.00 0.00 O ATOM 572 OD2 ASP A 37 -2.609 -0.344 -10.038 1.00 0.00 O ATOM 0 H ASP A 37 -0.442 1.886 -6.687 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.930 -0.413 -6.216 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.903 1.403 -7.429 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.605 1.426 -8.606 1.00 0.00 H new ATOM 577 N PRO A 38 -1.025 -2.375 -7.454 1.00 0.00 N ATOM 578 CA PRO A 38 -0.416 -3.567 -8.035 1.00 0.00 C ATOM 579 C PRO A 38 -0.982 -3.939 -9.406 1.00 0.00 C ATOM 580 O PRO A 38 -0.661 -4.998 -9.945 1.00 0.00 O ATOM 581 CB PRO A 38 -0.761 -4.645 -7.010 1.00 0.00 C ATOM 582 CG PRO A 38 -2.082 -4.225 -6.460 1.00 0.00 C ATOM 583 CD PRO A 38 -2.108 -2.716 -6.515 1.00 0.00 C ATOM 0 HA PRO A 38 0.650 -3.428 -8.217 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.819 -5.630 -7.473 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.005 -4.705 -6.227 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.898 -4.649 -7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.206 -4.578 -5.436 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.071 -2.346 -6.865 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.937 -2.278 -5.532 1.00 0.00 H new ATOM 591 N ARG A 39 -1.838 -3.092 -9.962 1.00 0.00 N ATOM 592 CA ARG A 39 -2.420 -3.354 -11.270 1.00 0.00 C ATOM 593 C ARG A 39 -1.658 -2.608 -12.360 1.00 0.00 C ATOM 594 O ARG A 39 -1.156 -3.215 -13.307 1.00 0.00 O ATOM 595 CB ARG A 39 -3.897 -2.943 -11.301 1.00 0.00 C ATOM 596 CG ARG A 39 -4.669 -3.292 -10.038 1.00 0.00 C ATOM 597 CD ARG A 39 -4.996 -4.771 -9.972 1.00 0.00 C ATOM 598 NE ARG A 39 -3.868 -5.552 -9.469 1.00 0.00 N ATOM 599 CZ ARG A 39 -3.934 -6.845 -9.148 1.00 0.00 C ATOM 600 NH1 ARG A 39 -5.061 -7.520 -9.324 1.00 0.00 N ATOM 601 NH2 ARG A 39 -2.870 -7.467 -8.660 1.00 0.00 N ATOM 0 H ARG A 39 -2.144 -2.221 -9.529 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.347 -4.425 -11.457 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.960 -1.867 -11.466 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.379 -3.424 -12.152 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.083 -3.009 -9.163 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.592 -2.713 -10.004 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.861 -4.924 -9.327 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.272 -5.127 -10.965 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.972 -5.078 -9.356 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.882 -7.051 -9.706 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.107 -8.509 -9.077 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.997 -6.957 -8.529 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.925 -8.456 -8.416 1.00 0.00 H new ATOM 615 N LEU A 40 -1.570 -1.294 -12.212 1.00 0.00 N ATOM 616 CA LEU A 40 -0.937 -0.445 -13.215 1.00 0.00 C ATOM 617 C LEU A 40 0.577 -0.434 -13.060 1.00 0.00 C ATOM 618 O LEU A 40 1.310 -0.543 -14.045 1.00 0.00 O ATOM 619 CB LEU A 40 -1.466 0.989 -13.128 1.00 0.00 C ATOM 620 CG LEU A 40 -2.938 1.128 -12.737 1.00 0.00 C ATOM 621 CD1 LEU A 40 -3.210 2.511 -12.163 1.00 0.00 C ATOM 622 CD2 LEU A 40 -3.836 0.860 -13.935 1.00 0.00 C ATOM 0 H LEU A 40 -1.931 -0.789 -11.403 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.185 -0.862 -14.191 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.863 1.536 -12.403 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.318 1.471 -14.094 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.161 0.388 -11.969 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.262 2.591 -11.891 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.593 2.665 -11.278 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.970 3.268 -12.909 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.880 0.963 -13.638 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -3.611 1.576 -14.726 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -3.662 -0.152 -14.301 1.00 0.00 H new ATOM 634 N LYS A 41 1.043 -0.290 -11.827 1.00 0.00 N ATOM 635 CA LYS A 41 2.472 -0.210 -11.560 1.00 0.00 C ATOM 636 C LYS A 41 3.109 -1.589 -11.662 1.00 0.00 C ATOM 637 O LYS A 41 2.745 -2.474 -10.861 1.00 0.00 O ATOM 638 CB LYS A 41 2.728 0.385 -10.172 1.00 0.00 C ATOM 639 CG LYS A 41 2.478 1.880 -10.090 1.00 0.00 C ATOM 640 CD LYS A 41 2.518 2.377 -8.651 1.00 0.00 C ATOM 641 CE LYS A 41 3.318 3.664 -8.527 1.00 0.00 C ATOM 642 NZ LYS A 41 2.683 4.624 -7.582 1.00 0.00 N ATOM 643 OXT LYS A 41 3.965 -1.791 -12.550 1.00 0.00 O ATOM 0 H LYS A 41 0.453 -0.226 -10.997 1.00 0.00 H new ATOM 0 HA LYS A 41 2.923 0.442 -12.308 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.090 -0.121 -9.447 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.760 0.182 -9.885 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.228 2.408 -10.679 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.508 2.112 -10.529 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.502 2.544 -8.294 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.958 1.611 -8.013 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.327 3.433 -8.186 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.412 4.129 -9.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.201 5.525 -7.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.695 4.786 -7.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.708 4.232 -6.619 1.00 0.00 H new TER 657 LYS A 41